6-tert-butyl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 399363
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(n[nH]1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1[nH]nc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H27N7/c1-17(2,3)13-8-11(23-24-13)9-19-14-12-10-20-25(7)15(12)22-16(21-14)18(4,5)6/h8,10H,9H2,1-7H3,(H,23,24)(H,19,21,22)
• InChIKey: JZLOYNYCKZLXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.418232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1894073
• LogD (pH = 7.4): 4.1900544
• Log P: 4.1900625
• 摩尔折射率: 113.2115 cm^3
• 极化性: 37.90248 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.13
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5